HRID2342473

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID1049

Pyridine

C5H5N

HCID8857

Ethyl acetate

C4H8O2

HCID14917

Hydrogen fluoride

结构：CC(C)(C)OC(=O)C(=[N+]=[N-])c1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(C#N)c1

HCID86643292

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)C(F)c1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(C#N)c1

HCID86643294

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2bcea3d209914dee89d44b797eecf171
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:45](=[O:46])([OH:47])[O-:48].[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]2[cH:12][cH:13][c:14]([O:15][c:16]3[c:17]([C:32]#[N:33])[cH:18][c:19]([C:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])=[N+:30]=[N-:31])[cH:20][cH:21]3)[cH:34][cH:35]2)[cH:36][cH:37]1.[FH:38].[cH:39]1[cH:40][cH:41][n:42][cH:43][cH:44]1>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]2[cH:12][cH:13][c:14]([O:15][c:16]3[c:17]([C:32]#[N:33])[cH:18][c:19]([CH:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[F:38])[cH:20][cH:21]3)[cH:34][cH:35]2)[cH:36][cH:37]1